REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rz1_1_D DATA FIRST_RESID 2 DATA SEQUENCE DDRLFRNAXG KFATGVTVIT TELNGAVHGX TANAFXSVSL NPKLVLVSIG DATA SEQUENCE EKAKXLEKIQ QSKKYAVNIL SQDQKVLSXN FAGQLEKPVD VQFEELGGLP DATA SEQUENCE VIKDALAQIS CQVVNEVQAG DHTLFIGEVT DIKITEQDPL LFFSGKYHQL DATA SEQUENCE AQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.344 176.300 0.073 0.000 2.045 2 D CA 0.000 54.025 54.000 0.041 0.000 0.868 2 D CB 0.000 40.822 40.800 0.037 0.000 0.688 3 D N -0.172 120.266 120.400 0.063 0.000 2.178 3 D HA -0.079 4.561 4.640 -0.001 0.000 0.201 3 D C 1.700 178.085 176.300 0.141 0.000 0.980 3 D CA 0.883 54.945 54.000 0.104 0.000 0.842 3 D CB 0.218 41.059 40.800 0.068 0.000 0.948 3 D HN 0.199 nan 8.370 nan 0.000 0.472 4 R N -0.163 120.389 120.500 0.087 0.000 2.073 4 R HA -0.079 4.261 4.340 -0.001 0.000 0.229 4 R C 2.164 178.499 176.300 0.058 0.000 1.120 4 R CA 0.550 56.687 56.100 0.062 0.000 0.967 4 R CB -0.362 29.959 30.300 0.035 0.000 0.862 4 R HN 0.142 nan 8.270 nan 0.000 0.436 5 L N 0.468 121.732 121.223 0.069 0.000 2.012 5 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 5 L C 1.988 178.912 176.870 0.090 0.000 1.073 5 L CA 1.767 56.644 54.840 0.063 0.000 0.748 5 L CB -0.743 41.354 42.059 0.064 0.000 0.891 5 L HN 0.157 nan 8.230 nan 0.000 0.431 6 F N 0.201 120.146 119.950 -0.007 0.000 2.102 6 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 6 F C 2.599 178.396 175.800 -0.006 0.000 1.105 6 F CA 1.735 59.731 58.000 -0.007 0.000 1.239 6 F CB -0.261 38.736 39.000 -0.005 0.000 0.991 6 F HN -0.002 nan 8.300 nan 0.000 0.474 7 R N 0.056 120.556 120.500 0.001 0.000 2.075 7 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 7 R C 2.003 178.220 176.300 -0.137 0.000 1.126 7 R CA 1.375 57.419 56.100 -0.093 0.000 0.963 7 R CB -0.470 29.851 30.300 0.034 0.000 0.858 7 R HN 0.283 nan 8.270 nan 0.000 0.435 8 N N 0.858 119.501 118.700 -0.094 0.000 2.069 8 N HA -0.112 4.628 4.740 -0.001 0.000 0.191 8 N C 0.774 176.194 175.510 -0.150 0.000 1.031 8 N CA 1.247 54.226 53.050 -0.117 0.000 0.852 8 N CB -0.549 37.893 38.487 -0.076 0.000 1.018 8 N HN 0.189 nan 8.380 nan 0.000 0.423 12 K N 0.398 120.708 120.400 -0.149 0.000 2.486 12 K HA 0.218 4.537 4.320 -0.001 0.000 0.194 12 K C -0.138 176.637 176.600 0.291 0.000 1.033 12 K CA -0.281 55.999 56.287 -0.011 0.000 1.004 12 K CB -0.079 32.439 32.500 0.029 0.000 0.798 12 K HN 0.352 nan 8.250 nan 0.000 0.495 13 F N 1.824 121.818 119.950 0.073 0.000 2.350 13 F HA 0.373 4.899 4.527 -0.001 0.000 0.365 13 F C 0.091 175.996 175.800 0.175 0.000 1.122 13 F CA -1.512 56.554 58.000 0.110 0.000 1.139 13 F CB 0.371 39.395 39.000 0.038 0.000 1.220 13 F HN -0.068 nan 8.300 nan 0.000 0.499 14 A N 4.209 126.913 122.820 -0.194 0.000 2.386 14 A HA 0.602 4.921 4.320 -0.001 0.000 0.248 14 A C 0.098 177.479 177.584 -0.338 0.000 1.082 14 A CA 0.446 52.420 52.037 -0.105 0.000 0.789 14 A CB 0.070 18.948 19.000 -0.203 0.000 1.025 14 A HN 0.866 nan 8.150 nan 0.000 0.490 15 T N -1.011 113.519 114.554 -0.040 0.000 2.843 15 T HA 0.681 5.030 4.350 -0.001 0.000 0.302 15 T C 0.364 175.135 174.700 0.118 0.000 1.232 15 T CA -0.121 61.989 62.100 0.018 0.000 1.009 15 T CB 1.055 70.019 68.868 0.159 0.000 1.254 15 T HN 1.427 nan 8.240 nan 0.000 0.504 16 G N -0.136 108.735 108.800 0.118 0.000 2.583 16 G HA2 0.528 4.487 3.960 -0.001 0.000 0.275 16 G HA3 0.528 4.487 3.960 -0.001 0.000 0.275 16 G C -0.849 174.147 174.900 0.159 0.000 1.342 16 G CA -0.560 44.622 45.100 0.137 0.000 1.030 16 G HN 0.988 nan 8.290 nan 0.000 0.520 17 V N -0.234 119.754 119.914 0.123 0.000 2.709 17 V HA 0.638 4.757 4.120 -0.001 0.000 0.308 17 V C 0.317 176.425 176.094 0.024 0.000 1.062 17 V CA -0.319 62.036 62.300 0.092 0.000 0.901 17 V CB 1.551 33.454 31.823 0.134 0.000 1.003 17 V HN 1.204 nan 8.190 nan 0.000 0.425 18 T N 1.142 115.685 114.554 -0.018 0.000 2.926 18 T HA 0.837 5.186 4.350 -0.001 0.000 0.289 18 T C -0.876 173.773 174.700 -0.084 0.000 1.054 18 T CA -0.787 61.257 62.100 -0.095 0.000 1.015 18 T CB 2.011 70.744 68.868 -0.225 0.000 1.167 18 T HN 0.363 nan 8.240 nan 0.000 0.526 19 V N 2.332 122.165 119.914 -0.135 0.000 2.448 19 V HA 0.431 4.551 4.120 -0.001 0.000 0.295 19 V C -0.326 175.649 176.094 -0.198 0.000 1.025 19 V CA -1.060 61.120 62.300 -0.199 0.000 0.859 19 V CB 1.433 33.031 31.823 -0.376 0.000 0.988 19 V HN 0.784 nan 8.190 nan 0.000 0.431 20 I N 4.804 125.274 120.570 -0.166 0.000 2.371 20 I HA 0.411 4.580 4.170 -0.001 0.000 0.290 20 I C 0.676 176.713 176.117 -0.133 0.000 1.028 20 I CA 0.282 61.507 61.300 -0.124 0.000 1.345 20 I CB 1.288 39.205 38.000 -0.139 0.000 1.407 20 I HN 0.791 nan 8.210 nan 0.000 0.501 21 T N 1.859 116.365 114.554 -0.080 0.000 2.924 21 T HA 0.771 5.120 4.350 -0.001 0.000 0.291 21 T C -0.176 174.507 174.700 -0.028 0.000 1.045 21 T CA -0.717 61.331 62.100 -0.087 0.000 1.015 21 T CB 2.783 71.586 68.868 -0.108 0.000 1.103 21 T HN 0.630 nan 8.240 nan 0.000 0.496 22 T N -0.397 114.132 114.554 -0.042 0.000 2.739 22 T HA 0.478 4.828 4.350 -0.001 0.000 0.303 22 T C -2.152 172.529 174.700 -0.031 0.000 1.389 22 T CA -0.653 61.434 62.100 -0.021 0.000 1.001 22 T CB 2.027 70.895 68.868 -0.001 0.000 1.436 22 T HN 0.842 nan 8.240 nan 0.000 0.500 23 E N 1.812 122.001 120.200 -0.020 0.000 2.224 23 E HA 0.605 4.955 4.350 -0.001 0.000 0.265 23 E C -1.863 174.754 176.600 0.028 0.000 0.878 23 E CA -0.619 55.773 56.400 -0.015 0.000 0.759 23 E CB 1.720 31.382 29.700 -0.064 0.000 1.164 23 E HN 0.432 nan 8.360 nan 0.000 0.414 24 L N 3.711 124.987 121.223 0.089 0.000 2.376 24 L HA 0.449 4.789 4.340 -0.001 0.000 0.258 24 L C 0.141 177.053 176.870 0.071 0.000 1.013 24 L CA -0.220 54.657 54.840 0.061 0.000 0.822 24 L CB 1.712 43.794 42.059 0.038 0.000 1.388 24 L HN 0.700 nan 8.230 nan 0.000 0.413 25 N N 2.502 121.225 118.700 0.038 0.000 2.714 25 N HA -0.202 4.538 4.740 -0.001 0.000 0.250 25 N C 0.843 176.367 175.510 0.024 0.000 1.117 25 N CA 1.300 54.372 53.050 0.038 0.000 0.719 25 N CB -0.683 37.846 38.487 0.070 0.000 1.081 25 N HN 1.208 nan 8.380 nan 0.000 0.557 26 G N -1.582 107.221 108.800 0.004 0.000 2.179 26 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.257 26 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.257 26 G C 0.056 174.931 174.900 -0.041 0.000 1.010 26 G CA 1.026 46.116 45.100 -0.016 0.000 0.736 26 G HN 1.184 nan 8.290 nan 0.000 0.513 27 A N -1.125 121.665 122.820 -0.051 0.000 2.449 27 A HA 0.821 5.141 4.320 -0.001 0.000 0.302 27 A C -0.346 177.065 177.584 -0.287 0.000 1.048 27 A CA -0.298 51.642 52.037 -0.162 0.000 0.708 27 A CB 2.166 21.084 19.000 -0.137 0.000 1.274 27 A HN 1.153 nan 8.150 nan 0.000 0.410 28 V N 4.087 123.741 119.914 -0.435 0.000 2.407 28 V HA 0.375 4.495 4.120 -0.001 0.000 0.278 28 V C -0.324 175.421 176.094 -0.582 0.000 1.037 28 V CA -0.298 61.705 62.300 -0.495 0.000 0.900 28 V CB 0.824 32.184 31.823 -0.772 0.000 0.983 28 V HN 0.868 nan 8.190 nan 0.000 0.459 29 H N 2.846 121.838 119.070 -0.129 0.000 2.524 29 H HA 0.731 5.286 4.556 -0.001 0.000 0.353 29 H C 0.215 175.522 175.328 -0.035 0.000 1.136 29 H CA -0.203 55.829 56.048 -0.027 0.000 1.193 29 H CB 2.546 32.293 29.762 -0.025 0.000 1.558 29 H HN 0.812 nan 8.280 nan 0.000 0.515 33 A N 2.716 125.538 122.820 0.003 0.000 2.449 33 A HA 0.787 5.106 4.320 -0.001 0.000 0.302 33 A C 0.443 178.053 177.584 0.045 0.000 1.048 33 A CA -0.781 51.273 52.037 0.028 0.000 0.708 33 A CB 1.078 20.100 19.000 0.037 0.000 1.274 33 A HN 0.784 nan 8.150 nan 0.000 0.410 34 N N 0.835 119.581 118.700 0.076 0.000 2.171 34 N HA 0.150 4.890 4.740 -0.001 0.000 0.212 34 N C 0.294 175.930 175.510 0.209 0.000 1.184 34 N CA 0.647 53.781 53.050 0.141 0.000 0.888 34 N CB 0.682 39.248 38.487 0.132 0.000 1.038 34 N HN 0.653 nan 8.380 nan 0.000 0.517 35 A N 0.896 123.823 122.820 0.180 0.000 3.004 35 A HA 0.477 4.797 4.320 -0.001 0.000 0.286 35 A C -0.917 176.808 177.584 0.234 0.000 1.632 35 A CA -0.539 51.601 52.037 0.171 0.000 1.339 35 A CB -1.128 17.936 19.000 0.105 0.000 1.136 35 A HN 0.427 nan 8.150 nan 0.000 0.577 39 V N 2.447 122.313 119.914 -0.079 0.000 2.840 39 V HA 0.525 4.644 4.120 -0.001 0.000 0.234 39 V C 0.882 176.963 176.094 -0.021 0.000 1.159 39 V CA 0.941 63.215 62.300 -0.045 0.000 1.194 39 V CB 0.782 32.591 31.823 -0.024 0.000 0.971 39 V HN 0.826 nan 8.190 nan 0.000 0.494 40 S N -1.319 114.377 115.700 -0.007 0.000 2.549 40 S HA 0.505 4.975 4.470 -0.001 0.000 0.280 40 S C -0.140 174.464 174.600 0.007 0.000 1.109 40 S CA -0.440 57.760 58.200 0.001 0.000 0.905 40 S CB 2.026 65.230 63.200 0.006 0.000 1.081 40 S HN 0.107 nan 8.310 nan 0.000 0.477 41 L N 3.313 124.540 121.223 0.007 0.000 2.200 41 L HA 0.541 4.880 4.340 -0.001 0.000 0.200 41 L C 0.002 176.878 176.870 0.010 0.000 1.072 41 L CA 1.282 56.128 54.840 0.010 0.000 0.787 41 L CB -0.236 41.829 42.059 0.009 0.000 0.957 41 L HN 0.681 nan 8.230 nan 0.000 0.459 42 N N 1.220 119.925 118.700 0.008 0.000 2.531 42 N HA 0.365 5.104 4.740 -0.001 0.000 0.268 42 N C -2.438 173.077 175.510 0.007 0.000 1.023 42 N CA -0.897 52.158 53.050 0.008 0.000 0.896 42 N CB 1.382 39.873 38.487 0.006 0.000 1.233 42 N HN 0.167 nan 8.380 nan 0.000 0.512 43 P HA 0.255 nan 4.420 nan 0.000 0.277 43 P C -0.526 176.782 177.300 0.012 0.000 1.271 43 P CA -0.435 62.671 63.100 0.010 0.000 0.795 43 P CB 1.516 33.222 31.700 0.010 0.000 1.101 44 K N 0.873 121.281 120.400 0.013 0.000 2.278 44 K HA 0.317 4.636 4.320 -0.001 0.000 0.289 44 K C -0.242 176.372 176.600 0.024 0.000 1.080 44 K CA 0.052 56.350 56.287 0.019 0.000 0.934 44 K CB -0.407 32.104 32.500 0.019 0.000 1.093 44 K HN 0.333 nan 8.250 nan 0.000 0.459 45 L N 2.338 123.577 121.223 0.027 0.000 2.354 45 L HA 0.664 5.004 4.340 -0.001 0.000 0.264 45 L C -0.515 176.381 176.870 0.043 0.000 1.008 45 L CA -1.257 53.606 54.840 0.038 0.000 0.819 45 L CB 1.900 43.980 42.059 0.034 0.000 1.339 45 L HN 0.187 nan 8.230 nan 0.000 0.420 46 V N 2.218 122.182 119.914 0.083 0.000 3.078 46 V HA 0.603 4.722 4.120 -0.001 0.000 0.311 46 V C -1.272 174.918 176.094 0.160 0.000 1.138 46 V CA -0.594 61.764 62.300 0.097 0.000 1.007 46 V CB 3.179 35.150 31.823 0.246 0.000 1.045 46 V HN 0.601 nan 8.190 nan 0.000 0.432 47 L N 3.293 124.572 121.223 0.093 0.000 2.422 47 L HA 0.892 5.232 4.340 -0.001 0.000 0.264 47 L C -1.639 175.349 176.870 0.197 0.000 0.984 47 L CA -0.416 54.514 54.840 0.149 0.000 0.819 47 L CB 2.059 44.140 42.059 0.036 0.000 1.330 47 L HN 0.527 nan 8.230 nan 0.000 0.410 48 V N 2.826 122.864 119.914 0.207 0.000 2.962 48 V HA 0.689 4.808 4.120 -0.001 0.000 0.313 48 V C -0.864 175.318 176.094 0.147 0.000 1.099 48 V CA -0.210 62.186 62.300 0.160 0.000 0.971 48 V CB 2.560 34.371 31.823 -0.021 0.000 1.028 48 V HN 0.820 nan 8.190 nan 0.000 0.430 49 S N 5.334 121.128 115.700 0.157 0.000 2.552 49 S HA 0.753 5.223 4.470 -0.001 0.000 0.314 49 S C -1.057 173.720 174.600 0.295 0.000 1.099 49 S CA -0.475 57.844 58.200 0.198 0.000 1.070 49 S CB 0.737 64.017 63.200 0.134 0.000 0.998 49 S HN 0.540 nan 8.310 nan 0.000 0.474 50 I N 3.746 124.496 120.570 0.299 0.000 2.465 50 I HA 0.457 4.626 4.170 -0.001 0.000 0.291 50 I C 0.904 176.951 176.117 -0.117 0.000 1.014 50 I CA -0.644 60.761 61.300 0.174 0.000 1.093 50 I CB 1.947 40.073 38.000 0.209 0.000 1.267 50 I HN 0.742 nan 8.210 nan 0.000 0.431 51 G N 3.611 112.160 108.800 -0.419 0.000 2.441 51 G HA2 0.102 4.062 3.960 -0.001 0.000 0.243 51 G HA3 0.102 4.062 3.960 -0.001 0.000 0.243 51 G C 0.920 175.631 174.900 -0.315 0.000 1.281 51 G CA -0.261 44.356 45.100 -0.804 0.000 0.854 51 G HN 0.896 nan 8.290 nan 0.000 0.560 52 E N 1.377 121.419 120.200 -0.263 0.000 2.160 52 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 52 E C 1.470 178.030 176.600 -0.066 0.000 0.991 52 E CA 1.170 57.505 56.400 -0.108 0.000 0.810 52 E CB -0.040 29.616 29.700 -0.073 0.000 0.742 52 E HN 0.562 nan 8.360 nan 0.000 0.466 53 K N 0.584 120.940 120.400 -0.073 0.000 2.444 53 K HA 0.232 4.551 4.320 -0.001 0.000 0.193 53 K C 0.213 176.794 176.600 -0.031 0.000 1.024 53 K CA 0.180 56.443 56.287 -0.039 0.000 1.077 53 K CB 0.638 33.121 32.500 -0.028 0.000 0.833 53 K HN 0.134 nan 8.250 nan 0.000 0.517 54 A N 2.071 124.866 122.820 -0.041 0.000 2.366 54 A HA 0.166 4.485 4.320 -0.001 0.000 0.272 54 A C -0.011 177.561 177.584 -0.019 0.000 1.135 54 A CA -0.376 51.648 52.037 -0.023 0.000 0.804 54 A CB 0.279 19.266 19.000 -0.023 0.000 1.064 54 A HN 0.136 nan 8.150 nan 0.000 0.499 58 E N 1.154 121.351 120.200 -0.005 0.000 2.077 58 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 58 E C 1.156 177.716 176.600 -0.067 0.000 0.989 58 E CA 1.247 57.637 56.400 -0.016 0.000 0.800 58 E CB -0.305 29.379 29.700 -0.026 0.000 0.746 58 E HN 0.460 nan 8.360 nan 0.000 0.452 59 K N 0.942 121.267 120.400 -0.126 0.000 2.063 59 K HA -0.062 4.257 4.320 -0.001 0.000 0.208 59 K C 2.418 178.933 176.600 -0.143 0.000 1.048 59 K CA 1.157 57.346 56.287 -0.163 0.000 0.928 59 K CB -0.420 31.933 32.500 -0.244 0.000 0.713 59 K HN 0.320 nan 8.250 nan 0.000 0.442 60 I N 1.280 121.719 120.570 -0.218 0.000 2.286 60 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 60 I C 2.553 178.553 176.117 -0.195 0.000 1.104 60 I CA 0.981 62.095 61.300 -0.309 0.000 1.397 60 I CB -0.331 37.222 38.000 -0.745 0.000 1.072 60 I HN 0.210 nan 8.210 nan 0.000 0.417 61 Q N 0.486 120.234 119.800 -0.087 0.000 2.152 61 Q HA -0.282 4.058 4.340 -0.001 0.000 0.206 61 Q C 2.244 178.267 176.000 0.039 0.000 0.985 61 Q CA 1.706 57.562 55.803 0.089 0.000 0.863 61 Q CB -0.109 28.712 28.738 0.139 0.000 0.904 61 Q HN 0.616 nan 8.270 nan 0.000 0.422 62 Q N -0.340 119.457 119.800 -0.004 0.000 2.033 62 Q HA -0.096 4.244 4.340 -0.001 0.000 0.196 62 Q C 2.335 178.330 176.000 -0.007 0.000 0.970 62 Q CA 1.566 57.365 55.803 -0.006 0.000 0.828 62 Q CB -0.065 28.661 28.738 -0.021 0.000 0.895 62 Q HN 0.366 nan 8.270 nan 0.000 0.440 63 S N 0.352 116.038 115.700 -0.024 0.000 2.428 63 S HA -0.066 4.403 4.470 -0.001 0.000 0.230 63 S C 0.831 175.426 174.600 -0.008 0.000 1.014 63 S CA 0.457 58.647 58.200 -0.017 0.000 0.957 63 S CB 0.065 63.250 63.200 -0.024 0.000 0.784 63 S HN 0.176 nan 8.310 nan 0.000 0.499 64 K N 0.821 121.221 120.400 -0.000 0.000 3.130 64 K HA -0.173 4.146 4.320 -0.001 0.000 0.282 64 K C -0.264 176.345 176.600 0.014 0.000 1.145 64 K CA 1.625 57.929 56.287 0.028 0.000 0.831 64 K CB -2.043 30.477 32.500 0.034 0.000 1.226 64 K HN 0.912 nan 8.250 nan 0.000 0.478 65 K N -0.692 119.709 120.400 0.000 0.000 2.533 65 K HA 0.623 4.943 4.320 -0.001 0.000 0.272 65 K C -0.711 175.915 176.600 0.045 0.000 0.985 65 K CA -1.072 55.192 56.287 -0.038 0.000 0.876 65 K CB 2.091 34.552 32.500 -0.064 0.000 1.452 65 K HN 0.023 nan 8.250 nan 0.000 0.439 66 Y N -2.308 117.954 120.300 -0.064 0.000 2.604 66 Y HA 0.726 5.275 4.550 -0.001 0.000 0.331 66 Y C -1.929 173.941 175.900 -0.049 0.000 1.158 66 Y CA -1.164 56.890 58.100 -0.076 0.000 1.056 66 Y CB 1.134 39.532 38.460 -0.103 0.000 1.330 66 Y HN 0.866 nan 8.280 nan 0.000 0.457 67 A N 1.579 124.476 122.820 0.128 0.000 2.337 67 A HA 0.830 5.150 4.320 -0.001 0.000 0.331 67 A C -1.539 176.114 177.584 0.115 0.000 1.137 67 A CA -0.951 51.120 52.037 0.057 0.000 0.807 67 A CB 1.487 20.484 19.000 -0.005 0.000 1.250 67 A HN 0.786 nan 8.150 nan 0.000 0.468 68 V N 3.013 122.949 119.914 0.037 0.000 2.370 68 V HA 0.296 4.415 4.120 -0.001 0.000 0.283 68 V C -0.491 175.513 176.094 -0.150 0.000 1.023 68 V CA -0.792 61.442 62.300 -0.111 0.000 0.857 68 V CB 1.310 32.953 31.823 -0.300 0.000 0.985 68 V HN 0.844 nan 8.190 nan 0.000 0.443 69 N N 5.771 124.377 118.700 -0.157 0.000 2.511 69 N HA 0.461 5.201 4.740 -0.001 0.000 0.249 69 N C -0.636 174.794 175.510 -0.133 0.000 0.971 69 N CA -0.345 52.633 53.050 -0.120 0.000 0.938 69 N CB 2.189 40.618 38.487 -0.096 0.000 1.131 69 N HN 0.541 nan 8.380 nan 0.000 0.505 70 I N 2.900 123.398 120.570 -0.120 0.000 2.471 70 I HA 0.131 4.301 4.170 -0.001 0.000 0.286 70 I C 0.570 176.663 176.117 -0.040 0.000 1.079 70 I CA -0.275 60.974 61.300 -0.086 0.000 1.398 70 I CB 0.693 38.657 38.000 -0.059 0.000 1.403 70 I HN 0.236 nan 8.210 nan 0.000 0.530 71 L N 6.088 127.298 121.223 -0.022 0.000 2.326 71 L HA 0.266 4.606 4.340 -0.001 0.000 0.278 71 L C 0.794 177.666 176.870 0.004 0.000 1.092 71 L CA -0.289 54.545 54.840 -0.009 0.000 0.810 71 L CB 1.377 43.435 42.059 -0.001 0.000 1.153 71 L HN 0.705 nan 8.230 nan 0.000 0.439 72 S N 1.592 117.290 115.700 -0.004 0.000 2.632 72 S HA 0.085 4.555 4.470 -0.001 0.000 0.267 72 S C 0.763 175.362 174.600 -0.001 0.000 1.276 72 S CA -0.465 57.736 58.200 0.001 0.000 0.998 72 S CB 1.399 64.595 63.200 -0.006 0.000 0.953 72 S HN 0.737 nan 8.310 nan 0.000 0.547 73 Q N 0.044 119.848 119.800 0.008 0.000 2.290 73 Q HA -0.197 4.142 4.340 -0.001 0.000 0.211 73 Q C 0.385 176.373 176.000 -0.021 0.000 0.991 73 Q CA 1.964 57.770 55.803 0.005 0.000 0.893 73 Q CB -0.218 28.527 28.738 0.011 0.000 0.913 73 Q HN 0.728 nan 8.270 nan 0.000 0.428 74 D N -0.693 119.693 120.400 -0.025 0.000 2.328 74 D HA -0.016 4.623 4.640 -0.001 0.000 0.226 74 D C 0.234 176.503 176.300 -0.051 0.000 1.066 74 D CA 0.519 54.497 54.000 -0.035 0.000 0.861 74 D CB 0.339 41.123 40.800 -0.027 0.000 0.912 74 D HN 0.333 nan 8.370 nan 0.000 0.521 75 Q N -0.283 119.481 119.800 -0.060 0.000 2.141 75 Q HA 0.145 4.485 4.340 -0.001 0.000 0.248 75 Q C 1.382 177.316 176.000 -0.111 0.000 0.834 75 Q CA -0.185 55.580 55.803 -0.065 0.000 1.096 75 Q CB 1.013 29.729 28.738 -0.035 0.000 1.189 75 Q HN 0.013 nan 8.270 nan 0.000 0.471 76 K N 0.633 120.925 120.400 -0.180 0.000 2.113 76 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 76 K C 1.617 178.059 176.600 -0.264 0.000 1.047 76 K CA 1.438 57.514 56.287 -0.351 0.000 0.928 76 K CB 0.094 32.368 32.500 -0.377 0.000 0.716 76 K HN 0.091 nan 8.250 nan 0.000 0.446 77 V N 1.324 121.145 119.914 -0.154 0.000 2.427 77 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 77 V C 2.197 178.238 176.094 -0.088 0.000 1.051 77 V CA 1.474 63.707 62.300 -0.112 0.000 1.048 77 V CB -0.313 31.456 31.823 -0.090 0.000 0.666 77 V HN 0.343 nan 8.190 nan 0.000 0.456 78 L N -0.261 120.931 121.223 -0.051 0.000 2.046 78 L HA -0.079 4.260 4.340 -0.001 0.000 0.208 78 L C 1.897 178.847 176.870 0.132 0.000 1.077 78 L CA 1.013 55.881 54.840 0.047 0.000 0.747 78 L CB -0.525 41.606 42.059 0.120 0.000 0.896 78 L HN 0.401 nan 8.230 nan 0.000 0.432 82 F N 1.538 121.495 119.950 0.011 0.000 2.811 82 F HA 0.493 5.019 4.527 -0.001 0.000 0.301 82 F C 1.727 177.538 175.800 0.020 0.000 1.151 82 F CA 0.791 58.806 58.000 0.025 0.000 1.412 82 F CB 0.245 39.264 39.000 0.031 0.000 1.113 82 F HN 0.279 nan 8.300 nan 0.000 0.579 83 A N -0.457 122.445 122.820 0.136 0.000 2.308 83 A HA 0.492 4.811 4.320 -0.001 0.000 0.217 83 A C 1.861 179.479 177.584 0.058 0.000 1.216 83 A CA 0.514 52.604 52.037 0.088 0.000 0.864 83 A CB -0.787 18.252 19.000 0.065 0.000 0.902 83 A HN 0.453 nan 8.150 nan 0.000 0.499 84 G N -0.457 108.366 108.800 0.039 0.000 2.198 84 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.257 84 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.257 84 G C 0.394 175.303 174.900 0.015 0.000 1.042 84 G CA 0.627 45.740 45.100 0.021 0.000 0.791 84 G HN 0.576 nan 8.290 nan 0.000 0.502 85 Q N -1.175 118.632 119.800 0.012 0.000 2.247 85 Q HA 0.406 4.745 4.340 -0.001 0.000 0.211 85 Q C 0.917 176.919 176.000 0.003 0.000 0.861 85 Q CA 0.114 55.929 55.803 0.019 0.000 0.949 85 Q CB 0.653 29.418 28.738 0.044 0.000 1.115 85 Q HN 0.612 nan 8.270 nan 0.000 0.507 86 L N 0.668 121.880 121.223 -0.020 0.000 2.329 86 L HA 0.269 4.609 4.340 -0.001 0.000 0.279 86 L C 1.101 177.954 176.870 -0.028 0.000 1.014 86 L CA -0.623 54.199 54.840 -0.030 0.000 0.814 86 L CB 1.426 43.450 42.059 -0.058 0.000 1.257 86 L HN 0.003 nan 8.230 nan 0.000 0.424 87 E N 1.530 121.717 120.200 -0.021 0.000 2.077 87 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 87 E C 0.333 176.918 176.600 -0.025 0.000 0.989 87 E CA 1.313 57.702 56.400 -0.018 0.000 0.800 87 E CB 0.222 29.914 29.700 -0.012 0.000 0.746 87 E HN 0.380 nan 8.360 nan 0.000 0.452 88 K N 1.274 121.653 120.400 -0.034 0.000 2.274 88 K HA 0.272 4.592 4.320 -0.001 0.000 0.262 88 K C -2.641 173.921 176.600 -0.063 0.000 0.961 88 K CA -2.088 54.175 56.287 -0.040 0.000 0.833 88 K CB 1.623 34.102 32.500 -0.035 0.000 1.102 88 K HN -0.243 nan 8.250 nan 0.000 0.436 89 P HA -0.055 nan 4.420 nan 0.000 0.269 89 P C -0.812 176.419 177.300 -0.115 0.000 1.209 89 P CA -0.659 62.372 63.100 -0.114 0.000 0.776 89 P CB 0.724 32.366 31.700 -0.096 0.000 0.876 90 V N -0.420 119.396 119.914 -0.163 0.000 2.904 90 V HA 0.364 4.484 4.120 -0.001 0.000 0.305 90 V C 0.012 176.033 176.094 -0.122 0.000 1.067 90 V CA -0.652 61.566 62.300 -0.136 0.000 1.044 90 V CB 1.337 33.074 31.823 -0.144 0.000 1.050 90 V HN 0.359 nan 8.190 nan 0.000 0.475 91 D N 2.966 123.313 120.400 -0.087 0.000 2.374 91 D HA 0.316 4.956 4.640 -0.001 0.000 0.240 91 D C -0.249 175.989 176.300 -0.103 0.000 1.229 91 D CA 0.094 54.056 54.000 -0.064 0.000 0.895 91 D CB 0.466 41.241 40.800 -0.042 0.000 1.046 91 D HN 0.576 nan 8.370 nan 0.000 0.498 92 V N 4.716 124.549 119.914 -0.136 0.000 2.498 92 V HA 0.165 4.284 4.120 -0.001 0.000 0.279 92 V C 0.445 176.267 176.094 -0.453 0.000 1.048 92 V CA -0.733 61.380 62.300 -0.311 0.000 0.967 92 V CB 1.453 33.057 31.823 -0.364 0.000 0.988 92 V HN 0.437 nan 8.190 nan 0.000 0.473 93 Q N 4.460 124.027 119.800 -0.389 0.000 2.337 93 Q HA 0.404 4.743 4.340 -0.001 0.000 0.255 93 Q C -0.873 174.893 176.000 -0.391 0.000 0.997 93 Q CA 0.195 55.834 55.803 -0.273 0.000 0.925 93 Q CB 0.740 29.394 28.738 -0.139 0.000 1.212 93 Q HN 0.583 nan 8.270 nan 0.000 0.436 94 F N 1.553 121.514 119.950 0.019 0.000 2.397 94 F HA 0.278 4.805 4.527 -0.001 0.000 0.331 94 F C 1.163 176.961 175.800 -0.003 0.000 1.090 94 F CA -0.563 57.441 58.000 0.007 0.000 1.065 94 F CB 1.297 40.299 39.000 0.004 0.000 1.184 94 F HN 0.459 nan 8.300 nan 0.000 0.499 95 E N -0.189 120.131 120.200 0.199 0.000 2.469 95 E HA 0.588 4.937 4.350 -0.001 0.000 0.237 95 E C -1.515 175.138 176.600 0.089 0.000 0.840 95 E CA -1.112 55.352 56.400 0.107 0.000 0.894 95 E CB 1.741 31.474 29.700 0.056 0.000 1.681 95 E HN 0.548 nan 8.360 nan 0.000 0.401 96 E N -0.154 120.074 120.200 0.046 0.000 2.293 96 E HA 0.562 4.911 4.350 -0.001 0.000 0.270 96 E C -1.927 174.680 176.600 0.012 0.000 0.879 96 E CA -0.887 55.527 56.400 0.023 0.000 0.756 96 E CB 2.221 31.928 29.700 0.012 0.000 1.208 96 E HN 0.327 nan 8.360 nan 0.000 0.428 97 L N 1.883 123.107 121.223 0.001 0.000 2.614 97 L HA 0.438 4.777 4.340 -0.001 0.000 0.264 97 L C 0.025 176.885 176.870 -0.016 0.000 0.940 97 L CA 0.479 55.316 54.840 -0.005 0.000 0.903 97 L CB 1.790 43.848 42.059 -0.002 0.000 1.306 97 L HN 0.642 nan 8.230 nan 0.000 0.410 98 G N 3.251 112.041 108.800 -0.017 0.000 2.390 98 G HA2 0.050 4.010 3.960 -0.001 0.000 0.299 98 G HA3 0.050 4.010 3.960 -0.001 0.000 0.299 98 G C 1.119 176.002 174.900 -0.028 0.000 1.002 98 G CA 1.068 46.154 45.100 -0.024 0.000 0.979 98 G HN 2.279 nan 8.290 nan 0.000 0.513 99 G N -2.466 106.320 108.800 -0.023 0.000 2.184 99 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.264 99 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.264 99 G C 0.341 175.221 174.900 -0.033 0.000 0.975 99 G CA 0.799 45.884 45.100 -0.026 0.000 0.642 99 G HN 1.335 nan 8.290 nan 0.000 0.536 100 L N 1.924 123.125 121.223 -0.035 0.000 2.331 100 L HA 0.570 4.909 4.340 -0.001 0.000 0.275 100 L C -1.768 175.077 176.870 -0.040 0.000 1.022 100 L CA -2.463 52.350 54.840 -0.043 0.000 0.812 100 L CB 1.787 43.820 42.059 -0.044 0.000 1.257 100 L HN -0.118 nan 8.230 nan 0.000 0.435 101 P HA 0.140 nan 4.420 nan 0.000 0.276 101 P C -1.050 176.259 177.300 0.016 0.000 1.243 101 P CA -0.097 62.956 63.100 -0.079 0.000 0.768 101 P CB 1.055 32.571 31.700 -0.308 0.000 0.856 102 V N 1.680 121.669 119.914 0.124 0.000 3.074 102 V HA 0.559 4.678 4.120 -0.001 0.000 0.314 102 V C 0.097 176.316 176.094 0.209 0.000 1.117 102 V CA -1.387 60.989 62.300 0.127 0.000 1.014 102 V CB 1.906 33.757 31.823 0.048 0.000 1.057 102 V HN 0.268 nan 8.190 nan 0.000 0.438 103 I N 1.979 122.605 120.570 0.093 0.000 2.325 103 I HA 0.338 4.508 4.170 -0.001 0.000 0.291 103 I C 0.575 176.675 176.117 -0.028 0.000 1.019 103 I CA -0.282 61.015 61.300 -0.006 0.000 1.302 103 I CB 1.133 39.098 38.000 -0.058 0.000 1.401 103 I HN 0.744 nan 8.210 nan 0.000 0.485 104 K N 6.014 126.382 120.400 -0.054 0.000 2.489 104 K HA -0.058 4.262 4.320 -0.001 0.000 0.278 104 K C 0.068 176.643 176.600 -0.041 0.000 1.000 104 K CA 0.375 56.639 56.287 -0.038 0.000 1.012 104 K CB 0.312 32.783 32.500 -0.048 0.000 0.903 104 K HN 0.642 nan 8.250 nan 0.000 0.485 105 D N 0.134 120.518 120.400 -0.026 0.000 3.079 105 D HA -0.206 4.433 4.640 -0.001 0.000 0.214 105 D C -0.342 175.944 176.300 -0.023 0.000 1.145 105 D CA 1.312 55.298 54.000 -0.024 0.000 0.958 105 D CB -1.559 39.224 40.800 -0.028 0.000 1.117 105 D HN 0.686 nan 8.370 nan 0.000 0.416 106 A N 0.197 123.002 122.820 -0.024 0.000 2.507 106 A HA 0.240 4.559 4.320 -0.001 0.000 0.235 106 A C 1.631 179.205 177.584 -0.016 0.000 1.070 106 A CA 0.340 52.363 52.037 -0.024 0.000 0.768 106 A CB 0.276 19.258 19.000 -0.030 0.000 1.011 106 A HN 0.208 nan 8.150 nan 0.000 0.502 107 L N 1.698 122.913 121.223 -0.013 0.000 2.012 107 L HA 0.152 4.491 4.340 -0.001 0.000 0.210 107 L C 0.974 177.842 176.870 -0.003 0.000 1.073 107 L CA 2.677 57.515 54.840 -0.004 0.000 0.748 107 L CB -0.830 41.231 42.059 0.003 0.000 0.891 107 L HN 1.067 nan 8.230 nan 0.000 0.431 108 A N -1.210 121.603 122.820 -0.011 0.000 2.549 108 A HA 0.712 5.031 4.320 -0.001 0.000 0.297 108 A C -1.215 176.354 177.584 -0.025 0.000 1.061 108 A CA -0.613 51.419 52.037 -0.008 0.000 0.690 108 A CB 1.097 20.101 19.000 0.006 0.000 1.287 108 A HN 0.303 nan 8.150 nan 0.000 0.402 109 Q N 0.474 120.264 119.800 -0.015 0.000 2.321 109 Q HA 0.696 5.035 4.340 -0.001 0.000 0.270 109 Q C -1.553 174.440 176.000 -0.012 0.000 1.032 109 Q CA -0.222 55.568 55.803 -0.021 0.000 0.784 109 Q CB 2.666 31.398 28.738 -0.010 0.000 1.264 109 Q HN 0.621 nan 8.270 nan 0.000 0.448 110 I N 1.485 122.044 120.570 -0.019 0.000 2.497 110 I HA 0.282 4.451 4.170 -0.001 0.000 0.284 110 I C -0.712 175.393 176.117 -0.020 0.000 1.060 110 I CA -0.399 60.901 61.300 0.001 0.000 1.071 110 I CB 2.149 40.175 38.000 0.043 0.000 1.216 110 I HN 0.448 nan 8.210 nan 0.000 0.442 111 S N 4.541 120.217 115.700 -0.039 0.000 2.508 111 S HA 0.637 5.106 4.470 -0.001 0.000 0.284 111 S C -0.610 173.909 174.600 -0.136 0.000 1.192 111 S CA -0.545 57.606 58.200 -0.082 0.000 1.070 111 S CB 1.096 64.261 63.200 -0.059 0.000 1.004 111 S HN 0.621 nan 8.310 nan 0.000 0.493 112 C N 2.670 121.809 119.300 -0.268 0.000 2.797 112 C HA 0.589 5.048 4.460 -0.001 0.000 0.306 112 C C -0.737 174.046 174.990 -0.345 0.000 1.207 112 C CA -1.186 57.612 59.018 -0.368 0.000 1.507 112 C CB 1.683 29.003 27.740 -0.701 0.000 2.028 112 C HN 0.670 nan 8.230 nan 0.000 0.475 113 Q N 1.360 121.032 119.800 -0.213 0.000 2.307 113 Q HA 0.414 4.754 4.340 -0.001 0.000 0.262 113 Q C -0.541 175.411 176.000 -0.080 0.000 0.961 113 Q CA -0.385 55.341 55.803 -0.128 0.000 0.882 113 Q CB 1.923 30.623 28.738 -0.063 0.000 1.264 113 Q HN 0.628 nan 8.270 nan 0.000 0.446 114 V N 3.451 123.360 119.914 -0.008 0.000 2.493 114 V HA -0.028 4.092 4.120 -0.001 0.000 0.292 114 V C 1.344 177.500 176.094 0.102 0.000 1.016 114 V CA 0.396 62.773 62.300 0.129 0.000 1.097 114 V CB 0.432 32.393 31.823 0.230 0.000 0.947 114 V HN 0.724 nan 8.190 nan 0.000 0.479 115 V N 1.454 121.432 119.914 0.107 0.000 3.645 115 V HA 0.423 4.542 4.120 -0.001 0.000 0.275 115 V C 0.488 176.629 176.094 0.078 0.000 1.356 115 V CA 0.374 62.718 62.300 0.074 0.000 1.051 115 V CB -0.486 31.366 31.823 0.048 0.000 0.828 115 V HN 0.854 nan 8.190 nan 0.000 0.441 116 N N 0.075 118.839 118.700 0.106 0.000 2.598 116 N HA 0.375 5.115 4.740 -0.001 0.000 0.263 116 N C -1.867 173.686 175.510 0.071 0.000 1.254 116 N CA -0.417 52.676 53.050 0.071 0.000 0.863 116 N CB 2.359 40.872 38.487 0.043 0.000 1.586 116 N HN 0.417 nan 8.380 nan 0.000 0.491 117 E N 2.623 122.817 120.200 -0.009 0.000 2.302 117 E HA 0.357 4.707 4.350 -0.001 0.000 0.263 117 E C -1.905 174.596 176.600 -0.165 0.000 0.897 117 E CA -0.601 55.707 56.400 -0.154 0.000 0.809 117 E CB 1.546 31.171 29.700 -0.124 0.000 1.270 117 E HN 0.207 nan 8.360 nan 0.000 0.410 118 V N 4.528 124.322 119.914 -0.199 0.000 2.444 118 V HA 0.262 4.381 4.120 -0.001 0.000 0.294 118 V C -0.030 175.978 176.094 -0.143 0.000 1.022 118 V CA -0.805 61.419 62.300 -0.127 0.000 0.850 118 V CB 1.502 33.279 31.823 -0.077 0.000 0.992 118 V HN 0.740 nan 8.190 nan 0.000 0.426 119 Q N 2.841 122.576 119.800 -0.108 0.000 2.314 119 Q HA 0.616 4.955 4.340 -0.001 0.000 0.258 119 Q C -0.227 175.746 176.000 -0.045 0.000 0.954 119 Q CA -0.203 55.551 55.803 -0.081 0.000 0.890 119 Q CB 1.303 30.004 28.738 -0.061 0.000 1.210 119 Q HN 0.954 nan 8.270 nan 0.000 0.410 120 A N 3.933 126.742 122.820 -0.018 0.000 2.651 120 A HA 0.595 4.914 4.320 -0.001 0.000 0.290 120 A C 0.284 177.885 177.584 0.028 0.000 1.185 120 A CA 0.090 52.126 52.037 -0.001 0.000 0.746 120 A CB 0.501 19.499 19.000 -0.003 0.000 1.213 120 A HN 1.066 nan 8.150 nan 0.000 0.429 121 G N 2.222 111.030 108.800 0.013 0.000 2.634 121 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.309 121 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.309 121 G C 0.725 175.658 174.900 0.054 0.000 1.265 121 G CA 0.922 46.035 45.100 0.023 0.000 0.998 121 G HN 0.662 nan 8.290 nan 0.000 0.551 122 D N 1.039 121.502 120.400 0.104 0.000 2.362 122 D HA 0.041 4.681 4.640 -0.001 0.000 0.215 122 D C 1.039 177.402 176.300 0.106 0.000 0.978 122 D CA 1.673 55.763 54.000 0.151 0.000 0.921 122 D CB -0.109 40.879 40.800 0.312 0.000 0.895 122 D HN 0.531 nan 8.370 nan 0.000 0.494 123 H N -2.774 116.293 119.070 -0.005 0.000 2.985 123 H HA 0.449 5.005 4.556 -0.001 0.000 0.360 123 H C -0.627 174.674 175.328 -0.046 0.000 1.221 123 H CA -0.590 55.456 56.048 -0.003 0.000 1.121 123 H CB 1.841 31.612 29.762 0.015 0.000 1.854 123 H HN -0.360 nan 8.280 nan 0.000 0.551 124 T N 2.339 116.903 114.554 0.018 0.000 2.841 124 T HA 0.452 4.801 4.350 -0.001 0.000 0.283 124 T C -0.452 174.126 174.700 -0.203 0.000 1.000 124 T CA -0.803 61.193 62.100 -0.173 0.000 0.977 124 T CB 0.649 69.303 68.868 -0.358 0.000 0.979 124 T HN 0.222 nan 8.240 nan 0.000 0.446 125 L N 3.476 124.548 121.223 -0.251 0.000 2.257 125 L HA 0.514 4.854 4.340 -0.001 0.000 0.290 125 L C -0.900 175.812 176.870 -0.263 0.000 1.044 125 L CA -0.665 54.091 54.840 -0.140 0.000 0.810 125 L CB 0.318 42.340 42.059 -0.062 0.000 1.193 125 L HN 0.570 nan 8.230 nan 0.000 0.425 126 F N 4.027 124.000 119.950 0.039 0.000 2.361 126 F HA 0.442 4.969 4.527 -0.001 0.000 0.364 126 F C 0.422 176.331 175.800 0.182 0.000 1.117 126 F CA -0.390 57.665 58.000 0.092 0.000 1.071 126 F CB 0.995 40.026 39.000 0.051 0.000 1.188 126 F HN 0.279 nan 8.300 nan 0.000 0.464 127 I N 3.099 123.847 120.570 0.298 0.000 2.371 127 I HA 0.465 4.635 4.170 -0.001 0.000 0.290 127 I C 0.647 176.929 176.117 0.274 0.000 1.028 127 I CA -0.173 61.272 61.300 0.241 0.000 1.345 127 I CB 0.945 39.018 38.000 0.122 0.000 1.407 127 I HN 0.678 nan 8.210 nan 0.000 0.501 128 G N 4.565 113.518 108.800 0.255 0.000 2.513 128 G HA2 0.421 4.380 3.960 -0.001 0.000 0.317 128 G HA3 0.421 4.380 3.960 -0.001 0.000 0.317 128 G C -1.220 173.691 174.900 0.019 0.000 1.277 128 G CA -0.452 44.697 45.100 0.081 0.000 0.955 128 G HN 0.630 nan 8.290 nan 0.000 0.484 129 E N 1.719 121.904 120.200 -0.025 0.000 2.200 129 E HA 0.384 4.734 4.350 -0.001 0.000 0.283 129 E C -0.234 176.337 176.600 -0.048 0.000 1.015 129 E CA -0.571 55.819 56.400 -0.018 0.000 0.819 129 E CB 1.255 30.950 29.700 -0.009 0.000 1.081 129 E HN 0.181 nan 8.360 nan 0.000 0.397 130 V N 4.917 124.819 119.914 -0.020 0.000 2.508 130 V HA 0.020 4.140 4.120 -0.001 0.000 0.281 130 V C 1.339 177.419 176.094 -0.023 0.000 1.041 130 V CA 0.682 62.969 62.300 -0.022 0.000 1.016 130 V CB 0.919 32.753 31.823 0.018 0.000 0.984 130 V HN 0.982 nan 8.190 nan 0.000 0.478 131 T N 0.274 114.806 114.554 -0.036 0.000 3.018 131 T HA 0.227 4.577 4.350 -0.001 0.000 0.246 131 T C 0.174 174.863 174.700 -0.017 0.000 1.026 131 T CA 0.084 62.168 62.100 -0.027 0.000 1.081 131 T CB 0.237 69.083 68.868 -0.037 0.000 0.970 131 T HN 0.629 nan 8.240 nan 0.000 0.475 132 D N -0.357 120.032 120.400 -0.018 0.000 2.753 132 D HA 0.681 5.321 4.640 -0.001 0.000 0.224 132 D C -1.506 174.792 176.300 -0.003 0.000 1.213 132 D CA -0.500 53.495 54.000 -0.009 0.000 0.833 132 D CB 2.449 43.242 40.800 -0.013 0.000 1.607 132 D HN 0.221 nan 8.370 nan 0.000 0.463 133 I N 1.245 121.817 120.570 0.004 0.000 2.619 133 I HA 0.425 4.595 4.170 -0.001 0.000 0.292 133 I C -1.000 175.122 176.117 0.009 0.000 1.100 133 I CA -0.732 60.574 61.300 0.011 0.000 1.043 133 I CB 2.106 40.119 38.000 0.020 0.000 1.239 133 I HN 0.085 nan 8.210 nan 0.000 0.420 134 K N 5.752 126.157 120.400 0.008 0.000 2.482 134 K HA 0.737 5.056 4.320 -0.001 0.000 0.251 134 K C -1.649 174.956 176.600 0.008 0.000 0.936 134 K CA -0.280 56.011 56.287 0.007 0.000 0.791 134 K CB 2.064 34.567 32.500 0.004 0.000 1.213 134 K HN 0.428 nan 8.250 nan 0.000 0.428 135 I N 1.990 122.565 120.570 0.010 0.000 2.646 135 I HA 0.478 4.647 4.170 -0.001 0.000 0.299 135 I C -0.028 176.094 176.117 0.008 0.000 1.036 135 I CA -0.591 60.716 61.300 0.012 0.000 1.074 135 I CB 2.390 40.401 38.000 0.017 0.000 1.258 135 I HN 0.750 nan 8.210 nan 0.000 0.430 136 T N -0.611 113.947 114.554 0.007 0.000 2.858 136 T HA 0.453 4.802 4.350 -0.001 0.000 0.285 136 T C -0.027 174.678 174.700 0.008 0.000 1.052 136 T CA -0.680 61.423 62.100 0.006 0.000 1.009 136 T CB 1.882 70.751 68.868 0.002 0.000 1.241 136 T HN 0.423 nan 8.240 nan 0.000 0.542 137 E N 0.484 120.687 120.200 0.006 0.000 2.423 137 E HA 0.183 4.533 4.350 -0.001 0.000 0.198 137 E C 0.205 176.809 176.600 0.006 0.000 1.038 137 E CA -0.160 56.244 56.400 0.007 0.000 1.011 137 E CB 0.176 29.880 29.700 0.006 0.000 1.118 137 E HN 0.605 nan 8.360 nan 0.000 0.451 138 Q N 0.604 120.407 119.800 0.006 0.000 2.492 138 Q HA 0.074 4.414 4.340 -0.001 0.000 0.238 138 Q C -0.089 175.917 176.000 0.010 0.000 1.045 138 Q CA 0.048 55.854 55.803 0.005 0.000 0.934 138 Q CB 0.670 29.409 28.738 0.002 0.000 1.276 138 Q HN 0.025 nan 8.270 nan 0.000 0.521 139 D N 1.939 122.345 120.400 0.010 0.000 2.304 139 D HA 0.219 4.858 4.640 -0.001 0.000 0.247 139 D C -2.210 174.103 176.300 0.022 0.000 1.089 139 D CA -1.318 52.691 54.000 0.015 0.000 0.910 139 D CB 0.746 41.555 40.800 0.015 0.000 1.199 139 D HN 0.257 nan 8.370 nan 0.000 0.426 140 P HA 0.170 nan 4.420 nan 0.000 0.286 140 P C -0.356 176.982 177.300 0.063 0.000 1.261 140 P CA -0.789 62.337 63.100 0.043 0.000 0.821 140 P CB 1.014 32.743 31.700 0.048 0.000 1.013 141 L N 3.764 125.030 121.223 0.071 0.000 2.462 141 L HA 0.173 4.513 4.340 -0.001 0.000 0.272 141 L C -0.443 176.538 176.870 0.185 0.000 1.166 141 L CA 0.328 55.240 54.840 0.119 0.000 0.880 141 L CB -0.642 41.471 42.059 0.089 0.000 1.142 141 L HN 0.236 nan 8.230 nan 0.000 0.473 142 L N 5.166 126.540 121.223 0.251 0.000 2.334 142 L HA 0.499 4.838 4.340 -0.001 0.000 0.273 142 L C -0.985 176.158 176.870 0.455 0.000 1.013 142 L CA -0.645 54.365 54.840 0.283 0.000 0.816 142 L CB 1.656 43.833 42.059 0.197 0.000 1.278 142 L HN 0.471 nan 8.230 nan 0.000 0.431 143 F N 2.936 123.002 119.950 0.193 0.000 2.507 143 F HA 0.644 5.171 4.527 0.000 0.000 0.328 143 F C -1.148 174.770 175.800 0.196 0.000 1.136 143 F CA -0.908 57.174 58.000 0.137 0.000 0.930 143 F CB 1.490 40.517 39.000 0.045 0.000 1.166 143 F HN 0.226 nan 8.300 nan 0.000 0.436 144 F N 3.925 123.645 119.950 -0.384 0.000 2.604 144 F HA 0.394 4.921 4.527 -0.000 0.000 0.316 144 F C 0.217 175.790 175.800 -0.379 0.000 1.136 144 F CA -0.706 57.100 58.000 -0.323 0.000 0.989 144 F CB 1.843 40.669 39.000 -0.290 0.000 1.258 144 F HN 0.389 nan 8.300 nan 0.000 0.451 145 S N 3.704 118.710 115.700 -1.157 0.000 3.581 145 S HA -0.070 4.399 4.470 -0.001 0.000 0.354 145 S C 1.068 175.315 174.600 -0.588 0.000 1.059 145 S CA 1.624 59.291 58.200 -0.888 0.000 1.060 145 S CB -1.765 60.886 63.200 -0.915 0.000 0.908 145 S HN 2.374 nan 8.310 nan 0.000 0.475 146 G N -0.520 107.819 108.800 -0.768 0.000 2.179 146 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.260 146 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.260 146 G C -0.160 174.372 174.900 -0.613 0.000 0.977 146 G CA 0.839 45.575 45.100 -0.606 0.000 0.641 146 G HN 0.668 nan 8.290 nan 0.000 0.533 147 K N -0.955 119.005 120.400 -0.734 0.000 2.395 147 K HA 0.583 4.903 4.320 -0.001 0.000 0.247 147 K C -0.920 175.464 176.600 -0.360 0.000 0.973 147 K CA -1.036 55.006 56.287 -0.408 0.000 0.828 147 K CB 1.472 33.820 32.500 -0.253 0.000 1.272 147 K HN 0.033 nan 8.250 nan 0.000 0.439 148 Y N 1.436 121.745 120.300 0.014 0.000 2.319 148 Y HA 0.184 4.733 4.550 -0.001 0.000 0.328 148 Y C 0.787 176.592 175.900 -0.157 0.000 1.133 148 Y CA 0.276 58.435 58.100 0.099 0.000 1.265 148 Y CB 0.588 39.116 38.460 0.113 0.000 1.218 148 Y HN 0.355 nan 8.280 nan 0.000 0.508 149 H N 1.089 120.318 119.070 0.265 0.000 2.908 149 H HA 0.469 5.025 4.556 -0.000 0.000 0.350 149 H C -0.996 174.403 175.328 0.119 0.000 1.217 149 H CA -0.987 55.151 56.048 0.149 0.000 1.168 149 H CB 2.193 32.017 29.762 0.103 0.000 1.891 149 H HN 0.587 nan 8.280 nan 0.000 0.566 150 Q N 0.558 120.489 119.800 0.218 0.000 2.433 150 Q HA 0.417 4.756 4.340 -0.001 0.000 0.279 150 Q C -0.556 175.489 176.000 0.074 0.000 1.105 150 Q CA -0.970 54.904 55.803 0.119 0.000 0.815 150 Q CB 3.078 31.865 28.738 0.082 0.000 1.403 150 Q HN 0.318 nan 8.270 nan 0.000 0.435 151 L N 1.448 122.695 121.223 0.039 0.000 2.416 151 L HA 0.252 4.592 4.340 -0.001 0.000 0.272 151 L C 0.285 177.158 176.870 0.005 0.000 1.161 151 L CA -0.386 54.458 54.840 0.006 0.000 0.845 151 L CB 0.521 42.580 42.059 0.001 0.000 1.119 151 L HN 0.690 nan 8.230 nan 0.000 0.464 152 A N 4.347 127.160 122.820 -0.012 0.000 2.520 152 A HA 0.165 4.485 4.320 -0.001 0.000 0.245 152 A C 0.057 177.637 177.584 -0.006 0.000 1.072 152 A CA 0.092 52.124 52.037 -0.009 0.000 0.761 152 A CB 0.163 19.150 19.000 -0.022 0.000 1.004 152 A HN 0.816 nan 8.150 nan 0.000 0.499 153 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 153 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 153 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481